Abstract
The azo-hydrazo tautomerism of three dyes, viz., 1-phenylazo-4-naphthol, 1-phenylazo-2-naphthol and 2-phenylazo-1- naphthol was investigated using quantum chemical AM1 and ab-initio methods. The effect of the substituents in the phenyl ring is rationalised in terms of the HOMO-LUMO molecular orbital diagrams of both tautomeric forms. A relation between the computational results and the experimentally obtained tautomeric ratios in different solvents was found.
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